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Information card for entry 4107540
Preview
| Coordinates | 4107540.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | bis[di{(\±)-2,7,12-trimethoxy-3,8,13-tris (4-[4'-methyl-2,2'-bipyridyl]benzyloxy) -10,15-dihydro-5H-tribenzo[a,d,g]cyclononene}trinitrodizinc(II)] nitrate dimethylsulfoxide clathrate |
|---|---|
| Formula | C120 H108 N18 O30 Zn3 |
| Calculated formula | C120 H108 N15 O21 Zn3 |
| SMILES | [n]12c(c3[n]4[Zn]562([n]2c(c7[n]5ccc(COc5cc8Cc9c%10Cc%11c(Cc8cc5OC)cc(OCc5cc[n]8c(c5)c5[n](ccc(c5)C)[Zn]5%128([n]8c(c%13[n]5ccc(COc5c(cc%14Cc%15c(Cc%16c(Cc%14c5)cc(c(c%16)OCc(cc4)c3)OC)cc(c(c%15)OCc3cc[n]4c(c3)c3[n](ccc(c3)C)[Zn]354([n]4c(c%14[n]3ccc(COc(c%10)c(OC)c9)c%14)cc(cc4)C)ON(=O)=[O]5)OC)OC)c%13)cc(cc8)C)ON(=O)=[O]%12)c(OC)c%11)c7)cc(cc2)C)ON(=O)=[O]6)cc(cc1)C |
| Title of publication | Self-Assembly of a 3-D Triply Interlocked Chiral [2]Catenane |
| Authors of publication | Aleema Westcott; Julie Fisher; Lindsay P. Harding; Pierre Rizkallah; Michaele J. Hardie |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 2950 - 2951 |
| a | 25.278 ± 0.006 Å |
| b | 25.278 ± 0.006 Å |
| c | 86.34 ± 0.04 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 47778 ± 3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.1522 |
| Residual factor for significantly intense reflections | 0.1 |
| Weighted residual factors for significantly intense reflections | 0.2731 |
| Weighted residual factors for all reflections included in the refinement | 0.3044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.7972 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270822 (current) | 2021-11-23 | cif/4: Fixing Z values and formulae |
4107540.cif |
| 178821 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/75. |
4107540.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107540.cif |
| 55226 | 2012-05-04 | cif/ Adding structures of 4107540 via cif-deposit CGI script. |
4107540.cif |
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Users of the data should acknowledge the original authors of the
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